First‐Principles Study of Aziridinium Lead Iodide Perovskite for Photovoltaics

Teng, Qiang; Shi, Tingting; Zhao, Yue

doi:10.1002/cphc.201801033

Cited by 10 publications

(7 citation statements)

References 51 publications

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“…It was found that the CBM state is mainly derived from the contribution of Pb atoms, and the VBM state mainly comes from the contribution of I atoms. This is consistent with the results of most theoretical calculations. ,, These results indicate that the electrons of the CBM and the holes of the VBM are spatially separated. The less overlap of the electron density of the CBM and the hole density of the VBM in space leads to lower carrier recombination rates in monoamino 2D perovskite and diamino 3D perovskite, which is beneficial for obtaining low-loss photovoltaic devices.…”

Section: Resultssupporting

confidence: 92%

Influence of Functional Diamino Organic Cations on the Stability, Electronic Structure, and Carrier Transport Properties of Three-Dimensional Hybrid Halide Perovskite

Zhang

Liu

et al. 2020

J. Phys. Chem. C

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In recent years, organic−inorganic hybrid halide perovskites have attracted wide attention due to their excellent photoelectric properties. MAPbI 3 and FAPbI 3 have particularly shown great application prospects. However, due to the low thermal and chemical stability of these monoamino organic cation 3D perovskites, the durability of the devices in which they are used is affected. In this paper, an inorganic skeleton was introduced to functional diamino organic cations (PDA and DAB) to obtain more stable diamino 3D perovskites (PDAPbI 4 and DABPbI 4 ). For comparison with the 3D perovskites, two monoamino perovskites with the same molecular chain length ((PT) 2 PbI 4 and (MBA) 2 PbI 4 ) were also designed. The geometrical structures, thermodynamic stability, electronic properties, transport properties, and optical absorption properties of the four perovskites were calculated by the first-principles method. The results demonstrate that diamino organic cations can, to a certain extent, provide favorable channels for carrier migration, especially for carrier migration between Pb−I inorganic layers, and increase the coupling effect between Pb−I inorganic layers. In addition, the excellent optical absorption properties of diamino organic cation 3D perovskites in the solar irradiation range can contribute to the design and synthesis of more effective and stable organic−inorganic perovskite optoelectronic devices in the future.

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Section: Resultssupporting

confidence: 92%

Influence of Functional Diamino Organic Cations on the Stability, Electronic Structure, and Carrier Transport Properties of Three-Dimensional Hybrid Halide Perovskite

Zhang

Liu

et al. 2020

J. Phys. Chem. C

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“…This indicates an increase in the number of electron-trapping defects and a decrease in the number of hole-trapping defects with an increasing KI concentration, as illustrated in Figure e. It has been demonstrated that K + ions, as interstitial impurities, could introduce hole-trapping states, while the I-rich environment generally generates abundant electron-trapping levels. − Therefore, the substantial increase in the number of electron-trapping states indicates the dominant role of I – ions in altering and regulating the species and concentration of defects in OIHP. However, the role of I – ions has generally been ignored previously, and only the doping of alkali metal ions is considered the key factor in improving the performance of OIHP solar cells. ,− …”

mentioning

confidence: 88%

Potassium Iodide Doping Strategy for High-Efficiency Perovskite Solar Cells Revealed by Ultrafast Spectroscopy

Gao

Zhang

Wei

et al. 2022

J. Phys. Chem. Lett.

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Organic−inorganic halide perovskites are promising materials for highperformance photovoltaics. The doping strategy is considered to be an effective method for regulating the performance of perovskite solar cells, yet its efficiency is still far below what has been anticipated. Here, we systematically investigate the regulatory mechanisms of the performance of perovskites by exploiting potassium iodide (KI) doping. We find that the surface states are passivated apart from the modified lattice structure. Most importantly, carrier recombination and transport are regulated by varying two different trap states when doping KI. The corresponding defect penalty can be effectively restrained at an optimal concentration of added KI (5%). A significant increase in the conductivity and radiative efficiency is achieved under such conditions. Our results provide fundamental insights into defect engineering through doping and a promising route toward highly efficient perovskite solar cells.

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“…Previously, the aziridinium cation was predicted to be suitable for the formation of the 3D framework of lead-halide 19,20 and tin-halide 21 perovskites by theoretical calculations. Notably, aziridine itself is a very reactive species that is prone to ring-opening reactions, 22 and encapsulation inside the perovskite framework appeared to be an efficient way to stabilize the unsubstituted aziridinium cation.…”

Section: Introductionmentioning

confidence: 99%